N-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C18H20FN5O — CID 164643295

IUPACN-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(N[C@@H]1CC=C(c2ccc(F)cc2)CC1)c1nc2n(n1)CCCN2
InChIInChI=1S/C18H20FN5O/c19-14-6-2-12(3-7-14)13-4-8-15(9-5-13)21-17(25)16-22-18-20-10-1-11-24(18)23-16/h2-4,6-7,15H,1,5,8-11H2,(H,21,25)(H,20,22,23)/t15-/m1/s1
InChIKeyNDIVHGAVIJJOSQ-OAHLLOKOSA-N
MW341.39 g/mol
LogP2.60
Rot. Bonds3

About N-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 164643295) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is N-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID164643295
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC NameN-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(N[C@@H]1CC=C(c2ccc(F)cc2)CC1)c1nc2n(n1)CCCN2
InChIInChI=1S/C18H20FN5O/c19-14-6-2-12(3-7-14)13-4-8-15(9-5-13)21-17(25)16-22-18-20-10-1-11-24(18)23-16/h2-4,6-7,15H,1,5,8-11H2,(H,21,25)(H,20,22,23)/t15-/m1/s1
InChIKeyNDIVHGAVIJJOSQ-OAHLLOKOSA-N
XLogP2.60
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 164643295) is N-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is O=C(N[C@@H]1CC=C(c2ccc(F)cc2)CC1)c1nc2n(n1)CCCN2.
What is the InChIKey of N-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is NDIVHGAVIJJOSQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20FN5O/c19-14-6-2-12(3-7-14)13-4-8-15(9-5-13)21-17(25)16-22-18-20-10-1-11-24(18)23-16/h2-4,6-7,15H,1,5,8-11H2,(H,21,25)(H,20,22,23)/t15-/m1/s1.
What are the key properties of N-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 341.39 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 164643295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).